USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 280 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 34 CYS SG : rot -162:sc= -9.29! USER MOD Set 1.2: A 36 LYS NZ :NH3+ 173:sc= 0.207 (180deg=-1.05) USER MOD Set 1.3: A 38 HIS : no HD1:sc= 0.42 K(o=-8.5,f=-21!) USER MOD Set 1.4: A 59 CYS SG : rot 170:sc= 0.128 USER MOD Single : A 32 TYR OH : rot 32:sc= -0.154 USER MOD Single : A 42 MET CE :methyl 135:sc= -1.89! (180deg=-4.37!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 56 CYS SG : rot 180:sc= 0.738 USER MOD Single : A 57 LYS NZ :NH3+ -158:sc= 1.12 (180deg=0.421) USER MOD Single : A 62 GLN : amide:sc= 0.823 K(o=0.82,f=-0.76) USER MOD ----------------------------------------------------------------- ATOM 20 N ALA A 29 -6.417 3.175 -6.102 1.00 0.55 N ATOM 21 CA ALA A 29 -5.091 2.616 -5.887 1.00 0.47 C ATOM 22 C ALA A 29 -4.744 2.656 -4.407 1.00 0.40 C ATOM 23 O ALA A 29 -5.132 3.590 -3.701 1.00 0.52 O ATOM 24 CB ALA A 29 -4.051 3.375 -6.698 1.00 0.55 C ATOM 0 HA ALA A 29 -5.091 1.578 -6.221 1.00 0.47 H new ATOM 0 HB1 ALA A 29 -3.066 2.942 -6.523 1.00 0.55 H new ATOM 0 HB2 ALA A 29 -4.295 3.306 -7.758 1.00 0.55 H new ATOM 0 HB3 ALA A 29 -4.046 4.422 -6.394 1.00 0.55 H new ATOM 30 N VAL A 30 -4.042 1.638 -3.930 1.00 0.27 N ATOM 31 CA VAL A 30 -3.609 1.606 -2.541 1.00 0.21 C ATOM 32 C VAL A 30 -2.251 2.286 -2.398 1.00 0.22 C ATOM 33 O VAL A 30 -1.467 2.324 -3.347 1.00 0.33 O ATOM 34 CB VAL A 30 -3.531 0.167 -1.987 1.00 0.17 C ATOM 35 CG1 VAL A 30 -4.873 -0.534 -2.122 1.00 0.15 C ATOM 36 CG2 VAL A 30 -2.440 -0.627 -2.680 1.00 0.24 C ATOM 0 H VAL A 30 -3.761 0.827 -4.481 1.00 0.27 H new ATOM 0 HA VAL A 30 -4.356 2.145 -1.958 1.00 0.21 H new ATOM 0 HB VAL A 30 -3.280 0.229 -0.928 1.00 0.17 H new ATOM 0 HG11 VAL A 30 -4.796 -1.547 -1.726 1.00 0.15 H new ATOM 0 HG12 VAL A 30 -5.629 0.018 -1.564 1.00 0.15 H new ATOM 0 HG13 VAL A 30 -5.157 -0.577 -3.173 1.00 0.15 H new ATOM 0 HG21 VAL A 30 -2.408 -1.636 -2.270 1.00 0.24 H new ATOM 0 HG22 VAL A 30 -2.649 -0.676 -3.749 1.00 0.24 H new ATOM 0 HG23 VAL A 30 -1.478 -0.140 -2.520 1.00 0.24 H new ATOM 46 N GLU A 31 -1.975 2.807 -1.213 1.00 0.15 N ATOM 47 CA GLU A 31 -0.774 3.598 -0.985 1.00 0.18 C ATOM 48 C GLU A 31 0.170 2.900 -0.009 1.00 0.11 C ATOM 49 O GLU A 31 -0.192 2.633 1.136 1.00 0.16 O ATOM 50 CB GLU A 31 -1.162 4.960 -0.417 1.00 0.30 C ATOM 51 CG GLU A 31 -2.090 5.761 -1.315 1.00 1.31 C ATOM 52 CD GLU A 31 -2.588 7.024 -0.646 1.00 1.37 C ATOM 53 OE1 GLU A 31 -1.906 8.066 -0.754 1.00 1.74 O ATOM 54 OE2 GLU A 31 -3.668 6.985 -0.017 1.00 1.60 O ATOM 0 H GLU A 31 -2.568 2.696 -0.391 1.00 0.15 H new ATOM 0 HA GLU A 31 -0.260 3.718 -1.939 1.00 0.18 H new ATOM 0 HB2 GLU A 31 -1.644 4.815 0.550 1.00 0.30 H new ATOM 0 HB3 GLU A 31 -0.256 5.539 -0.238 1.00 0.30 H new ATOM 0 HG2 GLU A 31 -1.566 6.022 -2.235 1.00 1.31 H new ATOM 0 HG3 GLU A 31 -2.942 5.142 -1.598 1.00 1.31 H new ATOM 61 N TYR A 32 1.378 2.609 -0.463 1.00 0.15 N ATOM 62 CA TYR A 32 2.392 2.020 0.403 1.00 0.14 C ATOM 63 C TYR A 32 3.535 2.999 0.627 1.00 0.15 C ATOM 64 O TYR A 32 3.930 3.717 -0.288 1.00 0.18 O ATOM 65 CB TYR A 32 2.932 0.718 -0.192 1.00 0.18 C ATOM 66 CG TYR A 32 1.976 -0.448 -0.091 1.00 0.17 C ATOM 67 CD1 TYR A 32 1.984 -1.292 1.011 1.00 0.17 C ATOM 68 CD2 TYR A 32 1.061 -0.701 -1.103 1.00 0.20 C ATOM 69 CE1 TYR A 32 1.106 -2.358 1.099 1.00 0.19 C ATOM 70 CE2 TYR A 32 0.183 -1.761 -1.022 1.00 0.21 C ATOM 71 CZ TYR A 32 0.229 -2.603 0.112 1.00 0.20 C ATOM 72 OH TYR A 32 -0.669 -3.643 0.158 1.00 0.23 O ATOM 0 H TYR A 32 1.682 2.770 -1.423 1.00 0.15 H new ATOM 0 HA TYR A 32 1.924 1.795 1.361 1.00 0.14 H new ATOM 0 HB2 TYR A 32 3.176 0.884 -1.241 1.00 0.18 H new ATOM 0 HB3 TYR A 32 3.861 0.457 0.314 1.00 0.18 H new ATOM 0 HD1 TYR A 32 2.686 -1.114 1.812 1.00 0.17 H new ATOM 0 HD2 TYR A 32 1.036 -0.056 -1.969 1.00 0.20 H new ATOM 0 HE1 TYR A 32 1.126 -2.998 1.969 1.00 0.19 H new ATOM 0 HE2 TYR A 32 -0.529 -1.945 -1.813 1.00 0.21 H new ATOM 0 HH TYR A 32 -0.929 -3.810 1.088 1.00 0.23 H new ATOM 82 N ALA A 33 4.050 3.029 1.849 1.00 0.14 N ATOM 83 CA ALA A 33 5.168 3.894 2.199 1.00 0.15 C ATOM 84 C ALA A 33 6.193 3.130 3.026 1.00 0.25 C ATOM 85 O ALA A 33 5.857 2.532 4.049 1.00 0.35 O ATOM 86 CB ALA A 33 4.676 5.110 2.968 1.00 0.18 C ATOM 0 H ALA A 33 3.707 2.458 2.621 1.00 0.14 H new ATOM 0 HA ALA A 33 5.644 4.231 1.278 1.00 0.15 H new ATOM 0 HB1 ALA A 33 5.523 5.747 3.222 1.00 0.18 H new ATOM 0 HB2 ALA A 33 3.973 5.670 2.352 1.00 0.18 H new ATOM 0 HB3 ALA A 33 4.179 4.786 3.882 1.00 0.18 H new ATOM 92 N CYS A 34 7.440 3.146 2.585 1.00 0.28 N ATOM 93 CA CYS A 34 8.487 2.395 3.258 1.00 0.42 C ATOM 94 C CYS A 34 9.154 3.225 4.348 1.00 0.43 C ATOM 95 O CYS A 34 8.772 4.371 4.597 1.00 0.44 O ATOM 96 CB CYS A 34 9.537 1.940 2.252 1.00 0.49 C ATOM 97 SG CYS A 34 10.539 3.294 1.609 1.00 1.55 S ATOM 0 H CYS A 34 7.751 3.669 1.767 1.00 0.28 H new ATOM 0 HA CYS A 34 8.023 1.525 3.723 1.00 0.42 H new ATOM 0 HB2 CYS A 34 10.190 1.206 2.725 1.00 0.49 H new ATOM 0 HB3 CYS A 34 9.041 1.437 1.422 1.00 0.49 H new ATOM 0 HG CYS A 34 11.131 2.914 0.516 1.00 1.55 H new ATOM 102 N GLU A 35 10.166 2.642 4.978 1.00 0.57 N ATOM 103 CA GLU A 35 10.914 3.301 6.042 1.00 0.65 C ATOM 104 C GLU A 35 11.717 4.505 5.534 1.00 0.62 C ATOM 105 O GLU A 35 12.191 5.318 6.329 1.00 0.72 O ATOM 106 CB GLU A 35 11.843 2.292 6.715 1.00 0.85 C ATOM 107 CG GLU A 35 12.691 1.498 5.737 1.00 0.89 C ATOM 108 CD GLU A 35 13.609 0.519 6.429 1.00 1.21 C ATOM 109 OE1 GLU A 35 14.724 0.921 6.814 1.00 1.99 O ATOM 110 OE2 GLU A 35 13.222 -0.656 6.589 1.00 1.46 O ATOM 0 H GLU A 35 10.492 1.699 4.766 1.00 0.57 H new ATOM 0 HA GLU A 35 10.193 3.683 6.765 1.00 0.65 H new ATOM 0 HB2 GLU A 35 12.500 2.820 7.406 1.00 0.85 H new ATOM 0 HB3 GLU A 35 11.245 1.601 7.309 1.00 0.85 H new ATOM 0 HG2 GLU A 35 12.039 0.957 5.052 1.00 0.89 H new ATOM 0 HG3 GLU A 35 13.286 2.186 5.135 1.00 0.89 H new ATOM 117 N LYS A 36 11.877 4.626 4.217 1.00 0.56 N ATOM 118 CA LYS A 36 12.561 5.788 3.647 1.00 0.66 C ATOM 119 C LYS A 36 11.573 6.916 3.408 1.00 0.64 C ATOM 120 O LYS A 36 11.933 8.093 3.397 1.00 0.85 O ATOM 121 CB LYS A 36 13.228 5.464 2.311 1.00 0.74 C ATOM 122 CG LYS A 36 14.611 4.845 2.409 1.00 1.12 C ATOM 123 CD LYS A 36 14.550 3.436 2.948 1.00 1.10 C ATOM 124 CE LYS A 36 13.572 2.575 2.156 1.00 1.30 C ATOM 125 NZ LYS A 36 13.695 2.764 0.680 1.00 1.74 N ATOM 0 H LYS A 36 11.548 3.945 3.532 1.00 0.56 H new ATOM 0 HA LYS A 36 13.325 6.083 4.367 1.00 0.66 H new ATOM 0 HB2 LYS A 36 12.582 4.783 1.757 1.00 0.74 H new ATOM 0 HB3 LYS A 36 13.299 6.382 1.727 1.00 0.74 H new ATOM 0 HG2 LYS A 36 15.079 4.839 1.424 1.00 1.12 H new ATOM 0 HG3 LYS A 36 15.239 5.456 3.057 1.00 1.12 H new ATOM 0 HD2 LYS A 36 15.543 2.988 2.911 1.00 1.10 H new ATOM 0 HD3 LYS A 36 14.250 3.459 3.996 1.00 1.10 H new ATOM 0 HE2 LYS A 36 13.741 1.526 2.398 1.00 1.30 H new ATOM 0 HE3 LYS A 36 12.554 2.813 2.464 1.00 1.30 H new ATOM 0 HZ1 LYS A 36 13.093 2.072 0.190 1.00 1.74 H new ATOM 0 HZ2 LYS A 36 13.392 3.726 0.427 1.00 1.74 H new ATOM 0 HZ3 LYS A 36 14.685 2.626 0.394 1.00 1.74 H new ATOM 139 N GLY A 37 10.317 6.539 3.230 1.00 0.50 N ATOM 140 CA GLY A 37 9.308 7.491 2.830 1.00 0.59 C ATOM 141 C GLY A 37 8.931 7.315 1.374 1.00 0.46 C ATOM 142 O GLY A 37 8.165 8.104 0.824 1.00 0.62 O ATOM 0 H GLY A 37 9.979 5.585 3.357 1.00 0.50 H new ATOM 0 HA2 GLY A 37 8.423 7.370 3.454 1.00 0.59 H new ATOM 0 HA3 GLY A 37 9.676 8.504 2.993 1.00 0.59 H new ATOM 146 N HIS A 38 9.484 6.276 0.746 1.00 0.30 N ATOM 147 CA HIS A 38 9.167 5.959 -0.639 1.00 0.33 C ATOM 148 C HIS A 38 7.727 5.481 -0.740 1.00 0.28 C ATOM 149 O HIS A 38 7.408 4.348 -0.373 1.00 0.40 O ATOM 150 CB HIS A 38 10.119 4.887 -1.197 1.00 0.53 C ATOM 151 CG HIS A 38 11.504 5.380 -1.512 1.00 1.15 C ATOM 152 ND1 HIS A 38 12.591 5.062 -0.720 1.00 1.74 N ATOM 153 CD2 HIS A 38 11.928 6.138 -2.552 1.00 2.06 C ATOM 154 CE1 HIS A 38 13.637 5.631 -1.299 1.00 2.22 C ATOM 155 NE2 HIS A 38 13.282 6.290 -2.407 1.00 2.52 N ATOM 0 H HIS A 38 10.154 5.641 1.179 1.00 0.30 H new ATOM 0 HA HIS A 38 9.293 6.863 -1.234 1.00 0.33 H new ATOM 0 HB2 HIS A 38 10.193 4.074 -0.474 1.00 0.53 H new ATOM 0 HB3 HIS A 38 9.682 4.469 -2.104 1.00 0.53 H new ATOM 0 HD2 HIS A 38 11.316 6.544 -3.344 1.00 2.06 H new ATOM 0 HE1 HIS A 38 14.648 5.571 -0.924 1.00 2.22 H new ATOM 0 HE2 HIS A 38 13.903 6.809 -3.028 1.00 2.52 H new ATOM 163 N ARG A 39 6.854 6.362 -1.197 1.00 0.22 N ATOM 164 CA ARG A 39 5.454 6.028 -1.362 1.00 0.18 C ATOM 165 C ARG A 39 5.162 5.667 -2.801 1.00 0.20 C ATOM 166 O ARG A 39 5.689 6.286 -3.730 1.00 0.31 O ATOM 167 CB ARG A 39 4.555 7.186 -0.944 1.00 0.21 C ATOM 168 CG ARG A 39 4.770 7.645 0.485 1.00 0.23 C ATOM 169 CD ARG A 39 3.694 8.624 0.913 1.00 0.36 C ATOM 170 NE ARG A 39 3.727 8.880 2.350 1.00 0.88 N ATOM 171 CZ ARG A 39 2.638 9.028 3.106 1.00 1.39 C ATOM 172 NH1 ARG A 39 1.425 8.976 2.560 1.00 1.52 N ATOM 173 NH2 ARG A 39 2.763 9.227 4.411 1.00 1.99 N ATOM 0 H ARG A 39 7.094 7.318 -1.461 1.00 0.22 H new ATOM 0 HA ARG A 39 5.245 5.172 -0.720 1.00 0.18 H new ATOM 0 HB2 ARG A 39 4.727 8.027 -1.615 1.00 0.21 H new ATOM 0 HB3 ARG A 39 3.514 6.888 -1.067 1.00 0.21 H new ATOM 0 HG2 ARG A 39 4.767 6.782 1.151 1.00 0.23 H new ATOM 0 HG3 ARG A 39 5.750 8.114 0.576 1.00 0.23 H new ATOM 0 HD2 ARG A 39 3.823 9.563 0.375 1.00 0.36 H new ATOM 0 HD3 ARG A 39 2.716 8.231 0.637 1.00 0.36 H new ATOM 0 HE ARG A 39 4.638 8.950 2.803 1.00 0.88 H new ATOM 0 HH11 ARG A 39 1.323 8.822 1.557 1.00 1.52 H new ATOM 0 HH12 ARG A 39 0.597 9.090 3.145 1.00 1.52 H new ATOM 0 HH21 ARG A 39 3.690 9.267 4.834 1.00 1.99 H new ATOM 0 HH22 ARG A 39 1.932 9.341 4.991 1.00 1.99 H new ATOM 187 N PHE A 40 4.306 4.684 -2.978 1.00 0.15 N ATOM 188 CA PHE A 40 3.925 4.221 -4.301 1.00 0.16 C ATOM 189 C PHE A 40 2.514 3.656 -4.281 1.00 0.14 C ATOM 190 O PHE A 40 2.036 3.185 -3.246 1.00 0.13 O ATOM 191 CB PHE A 40 4.920 3.175 -4.825 1.00 0.17 C ATOM 192 CG PHE A 40 5.148 2.001 -3.909 1.00 0.15 C ATOM 193 CD1 PHE A 40 5.988 2.114 -2.813 1.00 0.16 C ATOM 194 CD2 PHE A 40 4.508 0.792 -4.136 1.00 0.16 C ATOM 195 CE1 PHE A 40 6.186 1.042 -1.962 1.00 0.16 C ATOM 196 CE2 PHE A 40 4.699 -0.279 -3.289 1.00 0.18 C ATOM 197 CZ PHE A 40 5.600 -0.174 -2.240 1.00 0.17 C ATOM 0 H PHE A 40 3.854 4.182 -2.213 1.00 0.15 H new ATOM 0 HA PHE A 40 3.946 5.074 -4.979 1.00 0.16 H new ATOM 0 HB2 PHE A 40 4.562 2.804 -5.785 1.00 0.17 H new ATOM 0 HB3 PHE A 40 5.876 3.665 -5.009 1.00 0.17 H new ATOM 0 HD1 PHE A 40 6.493 3.049 -2.621 1.00 0.16 H new ATOM 0 HD2 PHE A 40 3.851 0.688 -4.987 1.00 0.16 H new ATOM 0 HE1 PHE A 40 6.799 1.158 -1.081 1.00 0.16 H new ATOM 0 HE2 PHE A 40 4.149 -1.196 -3.442 1.00 0.18 H new ATOM 0 HZ PHE A 40 5.841 -1.041 -1.644 1.00 0.17 H new ATOM 207 N GLU A 41 1.858 3.712 -5.428 1.00 0.15 N ATOM 208 CA GLU A 41 0.487 3.249 -5.556 1.00 0.15 C ATOM 209 C GLU A 41 0.453 1.909 -6.273 1.00 0.15 C ATOM 210 O GLU A 41 1.188 1.697 -7.237 1.00 0.22 O ATOM 211 CB GLU A 41 -0.335 4.270 -6.344 1.00 0.26 C ATOM 212 CG GLU A 41 -0.421 5.634 -5.685 1.00 1.02 C ATOM 213 CD GLU A 41 -1.004 6.682 -6.609 1.00 0.91 C ATOM 214 OE1 GLU A 41 -2.238 6.694 -6.805 1.00 1.38 O ATOM 215 OE2 GLU A 41 -0.230 7.499 -7.150 1.00 1.11 O ATOM 0 H GLU A 41 2.258 4.078 -6.292 1.00 0.15 H new ATOM 0 HA GLU A 41 0.061 3.133 -4.559 1.00 0.15 H new ATOM 0 HB2 GLU A 41 0.101 4.384 -7.336 1.00 0.26 H new ATOM 0 HB3 GLU A 41 -1.344 3.880 -6.482 1.00 0.26 H new ATOM 0 HG2 GLU A 41 -1.034 5.563 -4.787 1.00 1.02 H new ATOM 0 HG3 GLU A 41 0.574 5.945 -5.368 1.00 1.02 H new ATOM 222 N MET A 42 -0.383 1.005 -5.797 1.00 0.16 N ATOM 223 CA MET A 42 -0.548 -0.290 -6.441 1.00 0.25 C ATOM 224 C MET A 42 -2.028 -0.632 -6.538 1.00 0.22 C ATOM 225 O MET A 42 -2.811 -0.248 -5.672 1.00 0.19 O ATOM 226 CB MET A 42 0.202 -1.388 -5.679 1.00 0.36 C ATOM 227 CG MET A 42 1.711 -1.184 -5.638 1.00 0.45 C ATOM 228 SD MET A 42 2.610 -2.690 -5.220 1.00 0.41 S ATOM 229 CE MET A 42 1.792 -3.165 -3.701 1.00 0.62 C ATOM 0 H MET A 42 -0.960 1.141 -4.967 1.00 0.16 H new ATOM 0 HA MET A 42 -0.125 -0.231 -7.444 1.00 0.25 H new ATOM 0 HB2 MET A 42 -0.177 -1.433 -4.658 1.00 0.36 H new ATOM 0 HB3 MET A 42 -0.013 -2.351 -6.142 1.00 0.36 H new ATOM 0 HG2 MET A 42 2.050 -0.822 -6.608 1.00 0.45 H new ATOM 0 HG3 MET A 42 1.949 -0.410 -4.908 1.00 0.45 H new ATOM 0 HE1 MET A 42 1.580 -4.234 -3.721 1.00 0.62 H new ATOM 0 HE2 MET A 42 2.439 -2.939 -2.853 1.00 0.62 H new ATOM 0 HE3 MET A 42 0.858 -2.612 -3.602 1.00 0.62 H new ATOM 239 N PRO A 43 -2.440 -1.327 -7.607 1.00 0.29 N ATOM 240 CA PRO A 43 -3.842 -1.679 -7.808 1.00 0.30 C ATOM 241 C PRO A 43 -4.272 -2.921 -7.027 1.00 0.25 C ATOM 242 O PRO A 43 -3.712 -4.010 -7.189 1.00 0.30 O ATOM 243 CB PRO A 43 -3.914 -1.935 -9.312 1.00 0.43 C ATOM 244 CG PRO A 43 -2.553 -2.422 -9.687 1.00 0.54 C ATOM 245 CD PRO A 43 -1.584 -1.797 -8.713 1.00 0.41 C ATOM 0 HA PRO A 43 -4.512 -0.896 -7.452 1.00 0.30 H new ATOM 0 HB2 PRO A 43 -4.678 -2.675 -9.550 1.00 0.43 H new ATOM 0 HB3 PRO A 43 -4.171 -1.026 -9.855 1.00 0.43 H new ATOM 0 HG2 PRO A 43 -2.504 -3.510 -9.637 1.00 0.54 H new ATOM 0 HG3 PRO A 43 -2.309 -2.139 -10.711 1.00 0.54 H new ATOM 0 HD2 PRO A 43 -0.845 -2.520 -8.366 1.00 0.41 H new ATOM 0 HD3 PRO A 43 -1.035 -0.974 -9.170 1.00 0.41 H new ATOM 253 N PHE A 44 -5.272 -2.738 -6.186 1.00 0.23 N ATOM 254 CA PHE A 44 -5.900 -3.818 -5.443 1.00 0.21 C ATOM 255 C PHE A 44 -7.401 -3.754 -5.655 1.00 0.23 C ATOM 256 O PHE A 44 -7.883 -2.965 -6.463 1.00 0.24 O ATOM 257 CB PHE A 44 -5.588 -3.719 -3.946 1.00 0.22 C ATOM 258 CG PHE A 44 -4.362 -4.479 -3.516 1.00 0.27 C ATOM 259 CD1 PHE A 44 -4.454 -5.817 -3.170 1.00 0.33 C ATOM 260 CD2 PHE A 44 -3.124 -3.859 -3.447 1.00 0.29 C ATOM 261 CE1 PHE A 44 -3.337 -6.524 -2.769 1.00 0.39 C ATOM 262 CE2 PHE A 44 -2.004 -4.560 -3.045 1.00 0.36 C ATOM 263 CZ PHE A 44 -2.111 -5.894 -2.706 1.00 0.40 C ATOM 0 H PHE A 44 -5.678 -1.822 -5.996 1.00 0.23 H new ATOM 0 HA PHE A 44 -5.505 -4.767 -5.807 1.00 0.21 H new ATOM 0 HB2 PHE A 44 -5.461 -2.669 -3.682 1.00 0.22 H new ATOM 0 HB3 PHE A 44 -6.445 -4.088 -3.383 1.00 0.22 H new ATOM 0 HD1 PHE A 44 -5.412 -6.314 -3.214 1.00 0.33 H new ATOM 0 HD2 PHE A 44 -3.034 -2.816 -3.711 1.00 0.29 H new ATOM 0 HE1 PHE A 44 -3.423 -7.568 -2.505 1.00 0.39 H new ATOM 0 HE2 PHE A 44 -1.045 -4.065 -2.996 1.00 0.36 H new ATOM 0 HZ PHE A 44 -1.236 -6.444 -2.392 1.00 0.40 H new ATOM 273 N SER A 45 -8.139 -4.612 -4.985 1.00 0.27 N ATOM 274 CA SER A 45 -9.582 -4.496 -4.985 1.00 0.33 C ATOM 275 C SER A 45 -10.001 -3.441 -3.975 1.00 0.33 C ATOM 276 O SER A 45 -9.505 -3.414 -2.847 1.00 0.32 O ATOM 277 CB SER A 45 -10.225 -5.825 -4.624 1.00 0.38 C ATOM 278 OG SER A 45 -11.640 -5.771 -4.730 1.00 1.37 O ATOM 0 H SER A 45 -7.770 -5.390 -4.438 1.00 0.27 H new ATOM 0 HA SER A 45 -9.912 -4.208 -5.983 1.00 0.33 H new ATOM 0 HB2 SER A 45 -9.841 -6.605 -5.281 1.00 0.38 H new ATOM 0 HB3 SER A 45 -9.947 -6.099 -3.606 1.00 0.38 H new ATOM 0 HG SER A 45 -12.019 -6.643 -4.492 1.00 1.37 H new ATOM 284 N VAL A 46 -10.930 -2.593 -4.377 1.00 0.40 N ATOM 285 CA VAL A 46 -11.405 -1.515 -3.525 1.00 0.47 C ATOM 286 C VAL A 46 -12.322 -2.061 -2.427 1.00 0.47 C ATOM 287 O VAL A 46 -12.769 -1.330 -1.540 1.00 0.59 O ATOM 288 CB VAL A 46 -12.139 -0.458 -4.376 1.00 0.59 C ATOM 289 CG1 VAL A 46 -13.555 -0.896 -4.719 1.00 1.00 C ATOM 290 CG2 VAL A 46 -12.133 0.903 -3.699 1.00 0.91 C ATOM 0 H VAL A 46 -11.374 -2.630 -5.295 1.00 0.40 H new ATOM 0 HA VAL A 46 -10.549 -1.042 -3.044 1.00 0.47 H new ATOM 0 HB VAL A 46 -11.591 -0.364 -5.313 1.00 0.59 H new ATOM 0 HG11 VAL A 46 -14.039 -0.125 -5.319 1.00 1.00 H new ATOM 0 HG12 VAL A 46 -13.521 -1.827 -5.284 1.00 1.00 H new ATOM 0 HG13 VAL A 46 -14.121 -1.050 -3.800 1.00 1.00 H new ATOM 0 HG21 VAL A 46 -12.658 1.624 -4.326 1.00 0.91 H new ATOM 0 HG22 VAL A 46 -12.632 0.831 -2.733 1.00 0.91 H new ATOM 0 HG23 VAL A 46 -11.104 1.232 -3.552 1.00 0.91 H new ATOM 300 N GLU A 47 -12.586 -3.359 -2.493 1.00 0.39 N ATOM 301 CA GLU A 47 -13.445 -4.025 -1.527 1.00 0.47 C ATOM 302 C GLU A 47 -12.688 -5.152 -0.830 1.00 0.42 C ATOM 303 O GLU A 47 -13.289 -6.065 -0.261 1.00 0.54 O ATOM 304 CB GLU A 47 -14.684 -4.578 -2.231 1.00 0.60 C ATOM 305 CG GLU A 47 -15.410 -3.541 -3.068 1.00 0.70 C ATOM 306 CD GLU A 47 -16.546 -4.128 -3.873 1.00 0.90 C ATOM 307 OE1 GLU A 47 -16.276 -4.921 -4.795 1.00 0.81 O ATOM 308 OE2 GLU A 47 -17.716 -3.806 -3.580 1.00 1.25 O ATOM 0 H GLU A 47 -12.212 -3.976 -3.214 1.00 0.39 H new ATOM 0 HA GLU A 47 -13.756 -3.301 -0.774 1.00 0.47 H new ATOM 0 HB2 GLU A 47 -14.389 -5.410 -2.871 1.00 0.60 H new ATOM 0 HB3 GLU A 47 -15.370 -4.978 -1.484 1.00 0.60 H new ATOM 0 HG2 GLU A 47 -15.800 -2.761 -2.414 1.00 0.70 H new ATOM 0 HG3 GLU A 47 -14.700 -3.065 -3.744 1.00 0.70 H new ATOM 315 N ALA A 48 -11.364 -5.085 -0.878 1.00 0.32 N ATOM 316 CA ALA A 48 -10.526 -6.119 -0.288 1.00 0.32 C ATOM 317 C ALA A 48 -9.839 -5.614 0.969 1.00 0.29 C ATOM 318 O ALA A 48 -9.735 -4.407 1.196 1.00 0.35 O ATOM 319 CB ALA A 48 -9.485 -6.594 -1.290 1.00 0.34 C ATOM 0 H ALA A 48 -10.847 -4.325 -1.320 1.00 0.32 H new ATOM 0 HA ALA A 48 -11.169 -6.956 -0.017 1.00 0.32 H new ATOM 0 HB1 ALA A 48 -8.867 -7.367 -0.833 1.00 0.34 H new ATOM 0 HB2 ALA A 48 -9.985 -7.001 -2.169 1.00 0.34 H new ATOM 0 HB3 ALA A 48 -8.856 -5.755 -1.587 1.00 0.34 H new ATOM 325 N GLU A 49 -9.379 -6.550 1.781 1.00 0.29 N ATOM 326 CA GLU A 49 -8.626 -6.229 2.978 1.00 0.31 C ATOM 327 C GLU A 49 -7.165 -6.019 2.618 1.00 0.29 C ATOM 328 O GLU A 49 -6.372 -6.961 2.624 1.00 0.53 O ATOM 329 CB GLU A 49 -8.769 -7.354 3.998 1.00 0.45 C ATOM 330 CG GLU A 49 -10.183 -7.500 4.529 1.00 1.34 C ATOM 331 CD GLU A 49 -10.361 -8.739 5.371 1.00 1.86 C ATOM 332 OE1 GLU A 49 -9.793 -8.788 6.483 1.00 2.59 O ATOM 333 OE2 GLU A 49 -11.067 -9.671 4.930 1.00 2.15 O ATOM 0 H GLU A 49 -9.517 -7.549 1.629 1.00 0.29 H new ATOM 0 HA GLU A 49 -9.016 -5.311 3.418 1.00 0.31 H new ATOM 0 HB2 GLU A 49 -8.461 -8.294 3.539 1.00 0.45 H new ATOM 0 HB3 GLU A 49 -8.092 -7.169 4.832 1.00 0.45 H new ATOM 0 HG2 GLU A 49 -10.437 -6.622 5.123 1.00 1.34 H new ATOM 0 HG3 GLU A 49 -10.880 -7.531 3.692 1.00 1.34 H new ATOM 340 N ILE A 50 -6.832 -4.784 2.277 1.00 0.17 N ATOM 341 CA ILE A 50 -5.495 -4.434 1.822 1.00 0.17 C ATOM 342 C ILE A 50 -4.452 -4.778 2.881 1.00 0.15 C ATOM 343 O ILE A 50 -4.525 -4.287 4.011 1.00 0.15 O ATOM 344 CB ILE A 50 -5.398 -2.930 1.485 1.00 0.24 C ATOM 345 CG1 ILE A 50 -6.582 -2.495 0.614 1.00 0.32 C ATOM 346 CG2 ILE A 50 -4.081 -2.620 0.782 1.00 0.29 C ATOM 347 CD1 ILE A 50 -6.755 -3.314 -0.648 1.00 0.36 C ATOM 0 H ILE A 50 -7.480 -3.997 2.308 1.00 0.17 H new ATOM 0 HA ILE A 50 -5.298 -5.014 0.921 1.00 0.17 H new ATOM 0 HB ILE A 50 -5.431 -2.369 2.419 1.00 0.24 H new ATOM 0 HG12 ILE A 50 -7.496 -2.559 1.204 1.00 0.32 H new ATOM 0 HG13 ILE A 50 -6.452 -1.448 0.340 1.00 0.32 H new ATOM 0 HG21 ILE A 50 -4.032 -1.555 0.553 1.00 0.29 H new ATOM 0 HG22 ILE A 50 -3.249 -2.890 1.433 1.00 0.29 H new ATOM 0 HG23 ILE A 50 -4.019 -3.193 -0.143 1.00 0.29 H new ATOM 0 HD11 ILE A 50 -7.613 -2.943 -1.208 1.00 0.36 H new ATOM 0 HD12 ILE A 50 -5.858 -3.231 -1.262 1.00 0.36 H new ATOM 0 HD13 ILE A 50 -6.918 -4.359 -0.384 1.00 0.36 H new ATOM 359 N PRO A 51 -3.476 -5.637 2.527 1.00 0.17 N ATOM 360 CA PRO A 51 -2.423 -6.069 3.448 1.00 0.19 C ATOM 361 C PRO A 51 -1.637 -4.886 4.005 1.00 0.16 C ATOM 362 O PRO A 51 -1.146 -4.050 3.244 1.00 0.16 O ATOM 363 CB PRO A 51 -1.516 -6.964 2.593 1.00 0.27 C ATOM 364 CG PRO A 51 -1.881 -6.667 1.179 1.00 0.37 C ATOM 365 CD PRO A 51 -3.322 -6.248 1.198 1.00 0.23 C ATOM 0 HA PRO A 51 -2.833 -6.584 4.317 1.00 0.19 H new ATOM 0 HB2 PRO A 51 -0.464 -6.749 2.780 1.00 0.27 H new ATOM 0 HB3 PRO A 51 -1.672 -8.017 2.826 1.00 0.27 H new ATOM 0 HG2 PRO A 51 -1.251 -5.876 0.772 1.00 0.37 H new ATOM 0 HG3 PRO A 51 -1.739 -7.544 0.548 1.00 0.37 H new ATOM 0 HD2 PRO A 51 -3.546 -5.540 0.401 1.00 0.23 H new ATOM 0 HD3 PRO A 51 -3.991 -7.099 1.066 1.00 0.23 H new ATOM 373 N PRO A 52 -1.518 -4.804 5.345 1.00 0.17 N ATOM 374 CA PRO A 52 -0.853 -3.689 6.041 1.00 0.16 C ATOM 375 C PRO A 52 0.613 -3.485 5.648 1.00 0.15 C ATOM 376 O PRO A 52 1.225 -2.489 6.028 1.00 0.16 O ATOM 377 CB PRO A 52 -0.941 -4.083 7.519 1.00 0.22 C ATOM 378 CG PRO A 52 -2.077 -5.039 7.595 1.00 0.24 C ATOM 379 CD PRO A 52 -2.062 -5.790 6.298 1.00 0.23 C ATOM 0 HA PRO A 52 -1.334 -2.744 5.788 1.00 0.16 H new ATOM 0 HB2 PRO A 52 -0.014 -4.544 7.861 1.00 0.22 H new ATOM 0 HB3 PRO A 52 -1.115 -3.212 8.150 1.00 0.22 H new ATOM 0 HG2 PRO A 52 -1.963 -5.717 8.441 1.00 0.24 H new ATOM 0 HG3 PRO A 52 -3.022 -4.514 7.733 1.00 0.24 H new ATOM 0 HD2 PRO A 52 -1.437 -6.681 6.356 1.00 0.23 H new ATOM 0 HD3 PRO A 52 -3.061 -6.119 6.011 1.00 0.23 H new ATOM 387 N GLU A 53 1.174 -4.412 4.890 1.00 0.16 N ATOM 388 CA GLU A 53 2.559 -4.297 4.463 1.00 0.14 C ATOM 389 C GLU A 53 2.773 -5.004 3.132 1.00 0.14 C ATOM 390 O GLU A 53 2.100 -5.990 2.828 1.00 0.19 O ATOM 391 CB GLU A 53 3.489 -4.869 5.538 1.00 0.19 C ATOM 392 CG GLU A 53 3.212 -6.324 5.876 1.00 0.43 C ATOM 393 CD GLU A 53 3.807 -6.738 7.204 1.00 0.86 C ATOM 394 OE1 GLU A 53 5.000 -7.106 7.250 1.00 1.09 O ATOM 395 OE2 GLU A 53 3.078 -6.698 8.217 1.00 1.74 O ATOM 0 H GLU A 53 0.695 -5.249 4.559 1.00 0.16 H new ATOM 0 HA GLU A 53 2.795 -3.242 4.324 1.00 0.14 H new ATOM 0 HB2 GLU A 53 4.521 -4.774 5.201 1.00 0.19 H new ATOM 0 HB3 GLU A 53 3.394 -4.270 6.444 1.00 0.19 H new ATOM 0 HG2 GLU A 53 2.135 -6.489 5.898 1.00 0.43 H new ATOM 0 HG3 GLU A 53 3.616 -6.959 5.088 1.00 0.43 H new ATOM 402 N TRP A 54 3.693 -4.480 2.338 1.00 0.13 N ATOM 403 CA TRP A 54 4.053 -5.086 1.065 1.00 0.13 C ATOM 404 C TRP A 54 5.503 -4.734 0.748 1.00 0.13 C ATOM 405 O TRP A 54 6.034 -3.763 1.275 1.00 0.15 O ATOM 406 CB TRP A 54 3.135 -4.592 -0.059 1.00 0.19 C ATOM 407 CG TRP A 54 3.142 -5.473 -1.275 1.00 0.36 C ATOM 408 CD1 TRP A 54 4.003 -5.416 -2.333 1.00 1.09 C ATOM 409 CD2 TRP A 54 2.234 -6.544 -1.556 1.00 0.29 C ATOM 410 NE1 TRP A 54 3.688 -6.387 -3.250 1.00 1.06 N ATOM 411 CE2 TRP A 54 2.606 -7.093 -2.798 1.00 0.33 C ATOM 412 CE3 TRP A 54 1.143 -7.094 -0.878 1.00 1.08 C ATOM 413 CZ2 TRP A 54 1.927 -8.163 -3.373 1.00 0.25 C ATOM 414 CZ3 TRP A 54 0.469 -8.156 -1.451 1.00 1.40 C ATOM 415 CH2 TRP A 54 0.864 -8.682 -2.687 1.00 0.92 C ATOM 0 H TRP A 54 4.209 -3.627 2.555 1.00 0.13 H new ATOM 0 HA TRP A 54 3.937 -6.167 1.139 1.00 0.13 H new ATOM 0 HB2 TRP A 54 2.116 -4.521 0.321 1.00 0.19 H new ATOM 0 HB3 TRP A 54 3.439 -3.586 -0.348 1.00 0.19 H new ATOM 0 HD1 TRP A 54 4.814 -4.710 -2.434 1.00 1.09 H new ATOM 0 HE1 TRP A 54 4.181 -6.555 -4.127 1.00 1.06 H new ATOM 0 HE3 TRP A 54 0.832 -6.696 0.077 1.00 1.08 H new ATOM 0 HZ2 TRP A 54 2.229 -8.569 -4.327 1.00 0.25 H new ATOM 0 HZ3 TRP A 54 -0.377 -8.588 -0.936 1.00 1.40 H new ATOM 0 HH2 TRP A 54 0.318 -9.514 -3.107 1.00 0.92 H new ATOM 426 N GLU A 55 6.149 -5.516 -0.099 1.00 0.16 N ATOM 427 CA GLU A 55 7.537 -5.259 -0.453 1.00 0.20 C ATOM 428 C GLU A 55 7.661 -4.017 -1.339 1.00 0.21 C ATOM 429 O GLU A 55 6.818 -3.763 -2.201 1.00 0.22 O ATOM 430 CB GLU A 55 8.143 -6.477 -1.150 1.00 0.27 C ATOM 431 CG GLU A 55 9.612 -6.304 -1.495 1.00 0.35 C ATOM 432 CD GLU A 55 10.233 -7.568 -2.036 1.00 0.46 C ATOM 433 OE1 GLU A 55 10.675 -8.412 -1.227 1.00 0.65 O ATOM 434 OE2 GLU A 55 10.282 -7.723 -3.273 1.00 0.67 O ATOM 0 H GLU A 55 5.738 -6.331 -0.554 1.00 0.16 H new ATOM 0 HA GLU A 55 8.091 -5.071 0.467 1.00 0.20 H new ATOM 0 HB2 GLU A 55 8.029 -7.349 -0.506 1.00 0.27 H new ATOM 0 HB3 GLU A 55 7.584 -6.679 -2.064 1.00 0.27 H new ATOM 0 HG2 GLU A 55 9.717 -5.508 -2.232 1.00 0.35 H new ATOM 0 HG3 GLU A 55 10.156 -5.988 -0.605 1.00 0.35 H new ATOM 441 N CYS A 56 8.725 -3.255 -1.117 1.00 0.22 N ATOM 442 CA CYS A 56 8.977 -2.019 -1.843 1.00 0.23 C ATOM 443 C CYS A 56 9.569 -2.301 -3.219 1.00 0.23 C ATOM 444 O CYS A 56 10.744 -2.651 -3.346 1.00 0.26 O ATOM 445 CB CYS A 56 9.923 -1.124 -1.032 1.00 0.25 C ATOM 446 SG CYS A 56 10.658 0.242 -1.965 1.00 0.31 S ATOM 0 H CYS A 56 9.440 -3.479 -0.425 1.00 0.22 H new ATOM 0 HA CYS A 56 8.027 -1.504 -1.985 1.00 0.23 H new ATOM 0 HB2 CYS A 56 9.375 -0.713 -0.184 1.00 0.25 H new ATOM 0 HB3 CYS A 56 10.724 -1.741 -0.625 1.00 0.25 H new ATOM 0 HG CYS A 56 11.435 0.932 -1.184 1.00 0.31 H new ATOM 451 N LYS A 57 8.735 -2.174 -4.245 1.00 0.25 N ATOM 452 CA LYS A 57 9.177 -2.299 -5.633 1.00 0.28 C ATOM 453 C LYS A 57 9.907 -1.039 -6.109 1.00 0.24 C ATOM 454 O LYS A 57 10.211 -0.906 -7.296 1.00 0.30 O ATOM 455 CB LYS A 57 7.982 -2.574 -6.558 1.00 0.38 C ATOM 456 CG LYS A 57 7.657 -4.050 -6.784 1.00 0.49 C ATOM 457 CD LYS A 57 7.134 -4.746 -5.534 1.00 0.77 C ATOM 458 CE LYS A 57 8.257 -5.323 -4.682 1.00 0.60 C ATOM 459 NZ LYS A 57 9.020 -6.387 -5.390 1.00 0.82 N ATOM 0 H LYS A 57 7.738 -1.983 -4.142 1.00 0.25 H new ATOM 0 HA LYS A 57 9.872 -3.138 -5.675 1.00 0.28 H new ATOM 0 HB2 LYS A 57 7.101 -2.085 -6.142 1.00 0.38 H new ATOM 0 HB3 LYS A 57 8.178 -2.110 -7.525 1.00 0.38 H new ATOM 0 HG2 LYS A 57 6.914 -4.135 -7.577 1.00 0.49 H new ATOM 0 HG3 LYS A 57 8.553 -4.564 -7.130 1.00 0.49 H new ATOM 0 HD2 LYS A 57 6.558 -4.037 -4.940 1.00 0.77 H new ATOM 0 HD3 LYS A 57 6.453 -5.546 -5.824 1.00 0.77 H new ATOM 0 HE2 LYS A 57 8.938 -4.522 -4.394 1.00 0.60 H new ATOM 0 HE3 LYS A 57 7.838 -5.731 -3.762 1.00 0.60 H new ATOM 0 HZ1 LYS A 57 9.500 -6.992 -4.693 1.00 0.82 H new ATOM 0 HZ2 LYS A 57 8.367 -6.963 -5.958 1.00 0.82 H new ATOM 0 HZ3 LYS A 57 9.728 -5.950 -6.014 1.00 0.82 H new ATOM 473 N VAL A 58 10.178 -0.114 -5.195 1.00 0.25 N ATOM 474 CA VAL A 58 10.746 1.176 -5.572 1.00 0.23 C ATOM 475 C VAL A 58 12.250 1.238 -5.318 1.00 0.22 C ATOM 476 O VAL A 58 13.035 1.438 -6.247 1.00 0.25 O ATOM 477 CB VAL A 58 10.057 2.333 -4.817 1.00 0.26 C ATOM 478 CG1 VAL A 58 10.657 3.674 -5.213 1.00 0.31 C ATOM 479 CG2 VAL A 58 8.561 2.324 -5.081 1.00 0.33 C ATOM 0 H VAL A 58 10.015 -0.231 -4.195 1.00 0.25 H new ATOM 0 HA VAL A 58 10.571 1.286 -6.642 1.00 0.23 H new ATOM 0 HB VAL A 58 10.224 2.187 -3.750 1.00 0.26 H new ATOM 0 HG11 VAL A 58 10.155 4.473 -4.667 1.00 0.31 H new ATOM 0 HG12 VAL A 58 11.720 3.683 -4.972 1.00 0.31 H new ATOM 0 HG13 VAL A 58 10.527 3.829 -6.284 1.00 0.31 H new ATOM 0 HG21 VAL A 58 8.091 3.146 -4.541 1.00 0.33 H new ATOM 0 HG22 VAL A 58 8.379 2.441 -6.149 1.00 0.33 H new ATOM 0 HG23 VAL A 58 8.137 1.379 -4.742 1.00 0.33 H new ATOM 489 N CYS A 59 12.654 1.061 -4.070 1.00 0.24 N ATOM 490 CA CYS A 59 14.049 1.249 -3.708 1.00 0.30 C ATOM 491 C CYS A 59 14.736 -0.068 -3.355 1.00 0.30 C ATOM 492 O CYS A 59 15.852 -0.331 -3.805 1.00 0.38 O ATOM 493 CB CYS A 59 14.151 2.234 -2.540 1.00 0.39 C ATOM 494 SG CYS A 59 15.835 2.535 -1.950 1.00 0.50 S ATOM 0 H CYS A 59 12.044 0.791 -3.299 1.00 0.24 H new ATOM 0 HA CYS A 59 14.566 1.656 -4.577 1.00 0.30 H new ATOM 0 HB2 CYS A 59 13.712 3.184 -2.844 1.00 0.39 H new ATOM 0 HB3 CYS A 59 13.552 1.857 -1.711 1.00 0.39 H new ATOM 0 HG CYS A 59 15.831 3.532 -1.115 1.00 0.50 H new ATOM 499 N GLY A 60 14.077 -0.895 -2.559 1.00 0.28 N ATOM 500 CA GLY A 60 14.668 -2.165 -2.179 1.00 0.36 C ATOM 501 C GLY A 60 14.541 -2.433 -0.695 1.00 0.39 C ATOM 502 O GLY A 60 15.536 -2.421 0.030 1.00 0.59 O ATOM 0 H GLY A 60 13.151 -0.714 -2.171 1.00 0.28 H new ATOM 0 HA2 GLY A 60 14.185 -2.969 -2.734 1.00 0.36 H new ATOM 0 HA3 GLY A 60 15.721 -2.172 -2.459 1.00 0.36 H new ATOM 506 N ALA A 61 13.317 -2.666 -0.243 1.00 0.30 N ATOM 507 CA ALA A 61 13.031 -2.894 1.169 1.00 0.31 C ATOM 508 C ALA A 61 11.577 -3.298 1.323 1.00 0.28 C ATOM 509 O ALA A 61 10.929 -3.649 0.340 1.00 0.32 O ATOM 510 CB ALA A 61 13.320 -1.639 1.985 1.00 0.33 C ATOM 0 H ALA A 61 12.493 -2.703 -0.844 1.00 0.30 H new ATOM 0 HA ALA A 61 13.673 -3.693 1.540 1.00 0.31 H new ATOM 0 HB1 ALA A 61 13.100 -1.829 3.036 1.00 0.33 H new ATOM 0 HB2 ALA A 61 14.370 -1.369 1.877 1.00 0.33 H new ATOM 0 HB3 ALA A 61 12.696 -0.820 1.627 1.00 0.33 H new ATOM 516 N GLN A 62 11.061 -3.272 2.540 1.00 0.27 N ATOM 517 CA GLN A 62 9.641 -3.484 2.746 1.00 0.27 C ATOM 518 C GLN A 62 8.935 -2.145 2.926 1.00 0.27 C ATOM 519 O GLN A 62 9.507 -1.198 3.470 1.00 0.52 O ATOM 520 CB GLN A 62 9.375 -4.384 3.953 1.00 0.30 C ATOM 521 CG GLN A 62 7.919 -4.802 4.057 1.00 0.37 C ATOM 522 CD GLN A 62 7.606 -5.590 5.307 1.00 0.42 C ATOM 523 OE1 GLN A 62 8.221 -5.395 6.356 1.00 0.82 O ATOM 524 NE2 GLN A 62 6.646 -6.490 5.199 1.00 1.34 N ATOM 0 H GLN A 62 11.598 -3.108 3.391 1.00 0.27 H new ATOM 0 HA GLN A 62 9.247 -3.987 1.863 1.00 0.27 H new ATOM 0 HB2 GLN A 62 10.001 -5.274 3.884 1.00 0.30 H new ATOM 0 HB3 GLN A 62 9.665 -3.860 4.864 1.00 0.30 H new ATOM 0 HG2 GLN A 62 7.291 -3.911 4.032 1.00 0.37 H new ATOM 0 HG3 GLN A 62 7.658 -5.401 3.185 1.00 0.37 H new ATOM 0 HE21 GLN A 62 6.164 -6.617 4.309 1.00 1.34 H new ATOM 0 HE22 GLN A 62 6.387 -7.058 6.005 1.00 1.34 H new ATOM 533 N ALA A 63 7.701 -2.069 2.461 1.00 0.15 N ATOM 534 CA ALA A 63 6.902 -0.868 2.603 1.00 0.14 C ATOM 535 C ALA A 63 5.644 -1.163 3.403 1.00 0.14 C ATOM 536 O ALA A 63 5.111 -2.271 3.354 1.00 0.22 O ATOM 537 CB ALA A 63 6.543 -0.305 1.238 1.00 0.18 C ATOM 0 H ALA A 63 7.228 -2.833 1.978 1.00 0.15 H new ATOM 0 HA ALA A 63 7.488 -0.122 3.140 1.00 0.14 H new ATOM 0 HB1 ALA A 63 5.943 0.596 1.363 1.00 0.18 H new ATOM 0 HB2 ALA A 63 7.455 -0.061 0.694 1.00 0.18 H new ATOM 0 HB3 ALA A 63 5.973 -1.046 0.677 1.00 0.18 H new ATOM 543 N LEU A 64 5.174 -0.181 4.146 1.00 0.12 N ATOM 544 CA LEU A 64 3.981 -0.357 4.946 1.00 0.13 C ATOM 545 C LEU A 64 2.792 0.311 4.277 1.00 0.12 C ATOM 546 O LEU A 64 2.914 1.387 3.695 1.00 0.13 O ATOM 547 CB LEU A 64 4.193 0.198 6.353 1.00 0.17 C ATOM 548 CG LEU A 64 5.250 -0.538 7.183 1.00 0.21 C ATOM 549 CD1 LEU A 64 5.420 0.124 8.536 1.00 0.27 C ATOM 550 CD2 LEU A 64 4.875 -2.005 7.351 1.00 0.25 C ATOM 0 H LEU A 64 5.599 0.744 4.212 1.00 0.12 H new ATOM 0 HA LEU A 64 3.773 -1.424 5.029 1.00 0.13 H new ATOM 0 HB2 LEU A 64 4.479 1.247 6.275 1.00 0.17 H new ATOM 0 HB3 LEU A 64 3.244 0.165 6.888 1.00 0.17 H new ATOM 0 HG LEU A 64 6.200 -0.485 6.651 1.00 0.21 H new ATOM 0 HD11 LEU A 64 6.175 -0.412 9.111 1.00 0.27 H new ATOM 0 HD12 LEU A 64 5.736 1.158 8.398 1.00 0.27 H new ATOM 0 HD13 LEU A 64 4.472 0.103 9.073 1.00 0.27 H new ATOM 0 HD21 LEU A 64 5.638 -2.510 7.943 1.00 0.25 H new ATOM 0 HD22 LEU A 64 3.913 -2.079 7.859 1.00 0.25 H new ATOM 0 HD23 LEU A 64 4.805 -2.477 6.371 1.00 0.25 H new ATOM 562 N LEU A 65 1.655 -0.352 4.351 1.00 0.12 N ATOM 563 CA LEU A 65 0.429 0.142 3.755 1.00 0.13 C ATOM 564 C LEU A 65 -0.109 1.290 4.602 1.00 0.15 C ATOM 565 O LEU A 65 -0.525 1.091 5.746 1.00 0.23 O ATOM 566 CB LEU A 65 -0.566 -1.026 3.656 1.00 0.18 C ATOM 567 CG LEU A 65 -1.898 -0.768 2.936 1.00 0.26 C ATOM 568 CD1 LEU A 65 -2.885 -0.063 3.847 1.00 0.34 C ATOM 569 CD2 LEU A 65 -1.685 0.032 1.665 1.00 0.26 C ATOM 0 H LEU A 65 1.555 -1.249 4.826 1.00 0.12 H new ATOM 0 HA LEU A 65 0.601 0.529 2.751 1.00 0.13 H new ATOM 0 HB2 LEU A 65 -0.065 -1.852 3.150 1.00 0.18 H new ATOM 0 HB3 LEU A 65 -0.791 -1.362 4.668 1.00 0.18 H new ATOM 0 HG LEU A 65 -2.318 -1.737 2.664 1.00 0.26 H new ATOM 0 HD11 LEU A 65 -3.818 0.106 3.310 1.00 0.34 H new ATOM 0 HD12 LEU A 65 -3.077 -0.682 4.723 1.00 0.34 H new ATOM 0 HD13 LEU A 65 -2.469 0.894 4.163 1.00 0.34 H new ATOM 0 HD21 LEU A 65 -2.644 0.200 1.176 1.00 0.26 H new ATOM 0 HD22 LEU A 65 -1.230 0.992 1.911 1.00 0.26 H new ATOM 0 HD23 LEU A 65 -1.027 -0.520 0.994 1.00 0.26 H new ATOM 581 N VAL A 66 -0.090 2.491 4.042 1.00 0.20 N ATOM 582 CA VAL A 66 -0.436 3.684 4.799 1.00 0.31 C ATOM 583 C VAL A 66 -1.860 4.148 4.516 1.00 0.42 C ATOM 584 O VAL A 66 -2.199 4.528 3.392 1.00 0.53 O ATOM 585 CB VAL A 66 0.556 4.843 4.541 1.00 0.39 C ATOM 586 CG1 VAL A 66 1.905 4.531 5.165 1.00 0.91 C ATOM 587 CG2 VAL A 66 0.720 5.119 3.051 1.00 0.72 C ATOM 0 H VAL A 66 0.161 2.664 3.069 1.00 0.20 H new ATOM 0 HA VAL A 66 -0.369 3.403 5.850 1.00 0.31 H new ATOM 0 HB VAL A 66 0.145 5.740 5.005 1.00 0.39 H new ATOM 0 HG11 VAL A 66 2.593 5.355 4.976 1.00 0.91 H new ATOM 0 HG12 VAL A 66 1.786 4.397 6.240 1.00 0.91 H new ATOM 0 HG13 VAL A 66 2.305 3.616 4.728 1.00 0.91 H new ATOM 0 HG21 VAL A 66 1.424 5.939 2.908 1.00 0.72 H new ATOM 0 HG22 VAL A 66 1.099 4.225 2.555 1.00 0.72 H new ATOM 0 HG23 VAL A 66 -0.245 5.390 2.623 1.00 0.72 H new